Information card for entry 2212262

Structure parameters

• Chemical name: 5-Phenyl-1,3,4-oxadiazole-2(3H)-thione
• Formula: C8 H6 N2 O S
• Calculated formula: C8 H6 N2 O S
• SMILES: S=C1OC(c2ccccc2)=NN1
• Title of publication: 5-Phenyl-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Singh, N. K.; Butcher, Ray J.; Tripathi, Pratibha; Srivastava, Ajay K.; Bharty, Manoj Kumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o782 - o784
• a: 11.3414 ± 0.0015 Å
• b: 4.6589 ± 0.0016 Å
• c: 16.0242 ± 0.0007 Å
• α: 90°
• β: 103.845 ± 0.005°
• γ: 90°
• Cell volume: 822.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes